PU Technology – Page 55

6-Azauridine

Structural formula

Business number	016B
Molecular formula	C8H11N3O6
Molecular weight	245.19
label	azouridine, 6-Azauracil riboside, 2-β-D-Ribofuranosyl-1,2,4-triazine-3,5(2H,4H)-dione, 6-Azauracil nucleoside, 2-β-D-ribofuranose-1,2,4triazine-3,5(2H,4H)dione

Numbering system

CAS number:54-25-1

MDL number:MFCD00006472

EINECS number:200-199-6

RTECS number:XY8575000

BRN number:None

PubChem number:24890597

Physical property data

1. Characteristics: Crystal. Maximum absorption wavelength 225nm, molar absorption coefficient 5754 (50% ethanol)

2. Density (g/mL,25/4℃): Undetermined

3. Relative vapor density (g/mL,Air =1): Undetermined

4. Melting point (ºC): 160-161

5. Boiling point (ºC,normal pressure): Undetermined

6. Boiling point (ºC,5.2kPa): Not determined

7. Refractive index: Undetermined

8. Flashpoint (ºC): Undetermined

9. Specific optical rotation (º): [a]D-132°(pyridine)

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (kPa,25ºC): Undetermined

12. Saturated vapor pressure (kPa,60ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Oil and water (octanol/Log value of the partition coefficient for water: undetermined

17. Explosion limit (%,V/V): Undetermined

18. Lower explosion limit (%,V/V): Undetermined

19. Solubility: soluble in ethanol and pyridine.

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 50.02

2. Molar volume (m³/mol):117.5

3. Isotonic specific volume (90.2K):374.7

4. Surface Tension (dyne/cm):103.3

5. Polarizability（10^-24cm³): 19.83

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP):-2.1

2. Number of hydrogen bond donors: 4

3. Number of hydrogen bond acceptors: 7

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: 3

6. Topological molecular polar surface area (TPSA): 132

7. Number of heavy atoms: 17

8. Surface charge: 0

9. Complexity: 372

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 4

12. The number of uncertain atomic stereocenters: 0

13. Determine the number of stereocenters of chemical bonds: 0

14. Uncertain number of chemical bond stereocenters:0

15. Number of covalent bond units: 1

Properties and stability

None

Storage method

4 Store in dry condition.

Synthesis method

This product can be purchased from 6- Chlorouracil (6-azauracil) can be obtained by transformation of Escherichia coli or chemical synthesis.

Purpose

Biochemical research. Inhibits the biosynthesis of uridylic acid (UMP).

sodium salicylate

Structural formula

Business number	016A
Molecular formula	C7H5NaO3
Molecular weight	160.1
label	Sodium o-hydroxybenzoate, 2-Hydroxybenzoic acid monosodium salt, sodium salicylate, Sodium Cylate, Sodium 2-Hydroxybenzoate, 2-Hydroxybenzoic acid sodium salt, Salicylic acid sodium salt, preservative

Numbering system

CAS number:54-21-7

MDL number:MFCD00002440

EINECS number:200-198-0

RTECS number:VO5075000

BRN number:3732792

PubChem number:24899540

Physical property data

1. Properties: White scaly crystals or powder. Odorless. It turns pink when exposed to light.

2. Density (g/mL, 25/4℃): Undetermined

3. Relative vapor density (g/mL, air=1): Undetermined

4. Melting point (ºC): 160～166

5. Boiling point (ºC, normal pressure): Undetermined

6. Boiling point (ºC, 5.2kPa): Undetermined

7. Refractive index: Undetermined

8. Flash point (ºC): Undetermined

9. Specific rotation (º): Undetermined Determined

10. Autoignition point or ignition temperature (ºC): Not determined

11. Vapor pressure (kPa, 25ºC): Not determined

12. Saturated vapor pressure (kPa, 60ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Log value of oil-water (octanol/water) partition coefficient: Undetermined

17. Explosion upper limit ( %, V/V): Undetermined

18. Lower explosion limit (%, V/V): Undetermined

19. Solubility: Easily soluble in water, ethanol, and glycerin. Almost insoluble in ether, chloroform and benzene. 1g product is dissolved in 0.9ml water, 9.2ml ethanol and 4ml glycerol. The aqueous solution is slightly acidic, with a pH of 5 to 6.

Toxicological data

Ecological data

None

Molecular structure data

None

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: 4

6. Topological molecule polar surface area 60.4

7. Number of heavy atoms: 11

8. Surface charge: 0

9. Complexity: 138

10. Number of isotope atoms: 0

11. Determine the atomic stereocenter Quantity: 0

12. Uncertain number of stereocenters of atoms: 0

13. Determined number of stereocenters of chemical bonds: 0

14. Uncertain chemical bonds Number of stereocenters: 0

15. Number of covalent bond units: 2

Properties and stability

1. Turns pink when exposed to light.

Storage method

Keep away from light.

Synthesis method

1. Add salicylic acid and sodium bicarbonate alternately into distilled water, keep the temperature at 60°C, and keep it in an acidic state. At the same time, add an appropriate amount of ethylenediaminetetraacetic acid (EDTA) and insurance powder. Raise the temperature to 85°C and react for half an hour. The qualified reaction liquid is filtered and sent to the ebullating bed, and dried at 85°C to obtain salicylic acid.

2.Dissolve salicylic acid in distilled water at 50°C, and slowly neutralize it with dilute sodium hydroxide to pH while stirring. Value 5.4~5.8:

After the reaction, decolorize and filter. After the filtrate is clear, concentrate it under reduced pressure to a slurry, cool it, filter out the crystals, and dry it to get the finished product.

Purpose

1. Organic synthetic raw materials, preservatives, and reagents for measuring free acid in gastric juice. Antipyretics, analgesics and antirheumatic drugs. 2. Used as analytical reagent. Also used in organic synthesis, medicine, electronics, instrumentation, metallurgical industry, etc.

5-Trifluoromethyluracil

Structural formula

Business number	0169
Molecular formula	C5H3F3N2O2
Molecular weight	180.08
label	5-(trifluoromethyl)uracil, 5-Trifluoromethyluracil

Numbering system

CAS number:54-20-6

MDL number:MFCD00006024

EINECS number:200-197-5

RTECS number:YR1750000

BRN number:None

PubChem number:24853372

Physical property data

None

Toxicological data

1, acute toxicity: mouse abdominal cavity LD50: 800 mg/kg

Ecological data

None

Molecular structure data

1. Molar refractive index: 29.79

2. Molar volume (m³/mol）：115.8

3. Isotonic specific volume(90.2 K)：275.0

4. Surface Tension(dyne/cm)：31.7

5. Polarizability(10-24cm³)：11.81

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 5

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: 9

6. Topological molecule polar surface area 58.2

7. Number of heavy atoms: 12

8. Surface charge: 0

9. Complexity: 268

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None

Storage method

None

Synthesis method

None

Purpose

None

5-hydroxyindole-3-acetic acid

Structural formula

Business number	0168
Molecular formula	C10H9NO3
Molecular weight	191.18
label	5-HIAA

Numbering system

CAS number:54-16-0

MDL number:MFCD00005639

EINECS number:200-195-4

RTECS number:NL3650000

BRN number:168797

PubChem number:24278130

Physical property data

1. Character:Light yellow crystal. Sensitive to light and air.

2. Density (g/mL,25/4℃): Undetermined

3. Relative vapor density (g/mL, Air=1): Undetermined

4. Melting point (ºC):160~166 -font-kerning: 0pt”>

5. Boiling point (ºC,Normal pressure): Undetermined

6. Boiling point (ºC,5.2kPa): Undetermined

7. Refractive index: Undetermined

8. Flashpoint (ºC): Undetermined

9. Specific optical rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (kPa,25ºC): Undetermined

12. saturated Vapor pressure (kPa,60ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Oil and water (octanol/Log value of partition coefficient (water): undetermined

17. Explosion limit (%,V/V): Undetermined

18. Lower explosion limit (%,V/V): Undetermined

19. Solubility:Soluble in water, ethanol and ethyl acetate, slightly soluble in ether.

Toxicological data

1, acute toxicity: mouse abdominal cavity LD50: 1125 mg/kg

2, carcinogenicity: mouse subcutaneous TDLo: 2000mg/kg/20W-I

Ecological data

None

Molecular structure data

1. Molar refractive index: 51.52

2. Molar Volume (m³/mol): 127.7

3. isotonic ratio(90.2K)：384.1

4. Surface Tension(dyne/cm)：81.7

5. Polarizability(10-24cm³)：20.42

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 3

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: 9

6. Topological molecule polar surface area 73.3

7. Number of heavy atoms: 14

8. Surface charge: 0

9. Complexity: 231

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

Sensitive to light and air, maximum absorption wavelength (in methanol)277 , 300nm (ε 5200, 7200) SPAN>

Storage method

This product should be sealed in4℃Store dry and protected from light.

Synthesis method

None

Purpose

For biochemical research.

DL-Tryptophan

Structural formula

Business number	0167
Molecular formula	C11H12N2O2
Molecular weight	204.23
label	DL-β-(3-indolyl)-α-aminopropionic acid, Mixed Tryptophan, DL-2-amino-3-indolyl-1-propionic acid, DL-Aminoindolepropionic acid, DL-trypsin amino acid, (±)-2-Amino-3-(3-indoyl) propionic acid, DL-3β-Indolylalanine, amino acid additives, amino acid drugs, intermediates, Biochemical reagents

Numbering system

CAS number:54-12-6

MDL number:MFCD00064339

EINECS number:200-194-9

RTECS number:YN6129200

BRN number:86199

PubChem number:24900128

Physical property data

1. Properties: White to yellow-white crystals or crystalline powder, odorless or slightly smelly, slightly sweet taste. The bitterness of the L-type and the sweetness of the D-type are similar to sucrose. Poor acid resistance and light resistance.

2. Density (g/mL, 25/4℃): 1.362

3. Relative vapor density (g/mL, air=1): Undetermined

4. Melting point (ºC): 289~290

5. Boiling point (ºC, normal pressure): Undetermined

6. Boiling point (ºC, 5.2kPa): Undetermined Determined

7. Refractive index: Undetermined

8. Flash point (ºC): Undetermined

9. Specific rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (kPa, 25ºC): Undetermined

12. Saturation Vapor pressure (kPa, 60ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Log value of oil-water (octanol/water) partition coefficient: Undetermined

17. Explosion upper limit (% , V/V): Undetermined

18. Lower explosion limit (%, V/V): Undetermined

19. Solubility: Soluble in water (solubility 0.4 at 25°C %), dilute acids and bases, slightly soluble in ethanol

Toxicological data

1. Acute toxicity: mouse abdominal LC50: >1 mg/kg

2. Carcinogenicity: rat oral TDLo: 844mg/kg/92W-C

Ecological data

None

Molecular structure data

1. Molar refractive index: 57.76

2. Molar volume (cm³/mol): 149.8

3. Isotonic specific volume (90.2K ): 435.3

4. Surface tension (dyne/cm): 71.1

5. Polarizability (10-24cm³): 22.90 p>

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): -1.1

2. Number of hydrogen bond donors: 3

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 3

5. Number of tautomers:

6. Topological molecular polar surface area (TPSA): 79.1

7. Number of heavy atoms: 15

8. Surface charge: 0

9. Complexity: 245

10. Number of isotope atoms : 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 1

13. Determine the chemical bond configuration Number of centers: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

1. Found in tobacco leaves.

Storage method

This product should be sealed and stored away from light.

Synthesis method

1. Indole is condensed to form pyridamine (3-dimethylaminomethylindole), which is further condensed to form α-carboxylic acid ethyl ester-β(3-indole)-N-acetyl-α- Alanine ethyl ester undergoes hydrolysis, decarboxylation, and rehydrolysis to generate DL-tryptophan.

2.Using indole as raw material, tryptophan is produced under enzyme catalysis in a high-concentration pyruvate and ammonia atmosphere. Or from indole and acetamidomalonate ethylene glycol.

Purpose

1. Nutritional and biochemical research. Prepare tissue culture medium. Nutritional supplements and antioxidants can be added to foods with low tryptophan content such as gelatin and corn. Combined with lysine, methionine and threonine in beef, rice, corn, etc., the best results can be obtained. L-tryptophan is obtained by optical refraction of DL-tryptophan, which is an important component of amino acid infusions and comprehensive amino acid preparations, and can treat niacin deficiency. As a feed additive, it participates in the renewal of plasma proteins in animals, promotes the function of riboflavin, contributes to the synthesis of nicotinic acid and heme, can significantly increase antibodies in the fetuses of pregnant animals, and has a stimulating effect on dairy cows and sows during lactation. The role of milk. When livestock and poultry lack tryptophan, their growth stagnates, their weight decreases, their fat accumulation decreases, and their testicles atrophy. 2.Used as a feed nutritional fortifier, it can significantly increase the body antibodies of animal fetuses and promote the milk production of dairy cows and sows during the lactation period. When animals lack tryptophan, their growth stagnates, their weight decreases, and their fat accumulation decreases. It is mainly used in artificial milk for piglets, and a small amount is used in sows and laying hens. The general dosage is 0.02% to 0.05%.

(S)-(-)-Nicotine

Structural formula

Business number	0166
Molecular formula	C10H14N2
Molecular weight	162.23
label	1-Methyl-2-(3-pyridyl)pyrrolidine, (S)-(-)-Nicotine, nicotine, (−)-1-Methyl-2-(3-pyridyl)pyrrolidine, nicotine, pesticides

Numbering system

CAS number:54-11-5

MDL number:MFCD00006369

EINECS number:200-193-3

RTECS number:QS5250000

BRN number:82109

PubChem number:24897663

Physical property data

1. Properties: The pure product is a colorless liquid, odorless 2. Density (g/mL, 25/4℃): 1.0097

3. Relative vapor density (g/mL, air=1): Undetermined

4. Melting point (ºC): -80

5. Boiling point (ºC, normal pressure): 246-247oC

6. Boiling point (ºC, 5.2kPa) : Undetermined

7. Refractive index: (n22D) is 1.5282 8. Flash point (ºC): 101

9. Specific rotation (º C=1, DIOXANE): -159.0 ~ -170.0

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (kPa, 25ºC): 0.13kPa/61.8℃

12. Saturated vapor pressure (kPa, 60ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Log value of oil-water (octanol/water) partition coefficient: Undetermined

17. Explosion upper limit ( %, V/V): Undetermined

18. Lower explosion limit (%, V/V): Undetermined

19. Solubility: with water below 60°C Miscible and easily soluble in alcohol, ether, chloroform and petroleum ether.

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 49.25

2. Molar volume (cm³/mol): 157.1

3. Isotonic specific volume (90.2K ): 394.2

4. Surface tension (dyne/cm): 39.6

5. Polarizability (10-24cm³): 19.52 p>

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 1.2

2. Hydrogen bondingNumber of donors: 0

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 1

5. Tautomers Number:

6. Topological molecular polar surface area (TPSA): 16.1

7. Number of heavy atoms: 12

8. Surface charge: 0

9. Complexity: 147

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 1

12 , The number of uncertain atomic stereocenters: 0

13. The number of determined chemical bond stereocenters: 0

14. The number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

Nicotine is a nitrogen-containing alkaline substance that easily reacts with hydrochloric acid to form nicotine hydrochloride, which is soluble in water. Nicotine can be freed by adding strong base NaOH to the extraction solution. Free nicotine has a certain vapor pressure (about 1333Pa) at around 100°C. Therefore, it can be separated and extracted by steam distillation. Nicotine is alkaline and can turn red litmus paper blue and phenolphthalein reagent red. It can be oxidized by KMnO4 solution to generate nicotinic acid, which reacts with alkaloid reagents to produce precipitation.

Storage method

Sealed packaging in brown glass bottles and stored in a dry, ventilated and cool place. Do not store with food or feed. Keep away from children.

Synthesis method

1. There are three industrialized preparation methods for nicotine: distillation, ion exchange resin and extraction. The basic production process is as follows:

The distillation method is to add alkali liquid to tobacco leaves, and then pass superheated steam for distillation. The distilled water contains free nicotine. The ion exchange method is to directly soak tobacco leaves in clean water, filter it to obtain a nicotine aqueous solution, and then flow the aqueous solution through an ion exchange resin column (strongly acidic). The nicotine is enriched on the ion exchange column, and then exchanged with alkali. Obtain an aqueous solution of free nicotine. The extraction method uses lime milk to directly neutralize the nicotine organic acid aqueous solution obtained by soaking tobacco leaves in clean water. The filtered clear liquid is the free nicotine aqueous solution. The nicotine solution obtained by the above method is first extracted with an organic solvent, and then the organic phase is back-extracted with about 30% sulfuric acid aqueous solution. The obtained nicotine sulfate aqueous solution is concentrated to obtain 40% nicotine sulfate. After neutralizing with alkali, excess water is evaporated under normal pressure, and the residue is distilled under reduced pressure to obtain nicotine with a purity of >95%.

2.Nicotine is a major alkaloid in tobacco and has been found in Nicotiana plants of the Solanaceae family. “font-family:Arial;”>The main varieties are Nicotiana tabacum and Nicotiana rustica.
1． Made from tobacco – dilute acid impregnation – alkali neutralization – steam distillation – oxalic acid treatment – alkalization.
2． Tobacco leaves – grinding (or using by-product tobacco powder from the cigarette factory) – lime milk alkalization – kerosene filtration.

Purpose

1. This product is a non-residue, non-systemic contact insecticide and has some ovicide activity. Used on rice, fruit trees, and vegetables to control rice miners, rice planthoppers, aphids, leaf rollers, cabbage caterpillars, etc. It can also be used for fumigation of confined spaces (greenhouses, etc.). Using nicotine as a lead compound can also produce new high-efficiency pesticides.

2-acetylaminofluorene

Structural formula

Business number	0165
Molecular formula	C15H13NO
Molecular weight	223.27
label	2-Acetamidofluoride, N-(2-fluorenyl)acetamide, 2-AAF, 2-Acetamidofluorene, N-Acetyl-2-aminofluorene, N-(2-Fluorenyl)acetamide, N-Fluoren-2-ylaccetamide

Numbering system

CAS number:53-96-3

MDL number:MFCD00001116

EINECS number:200-188-6

RTECS number:AB9450000

BRN number:2807677

PubChem number:24891166

Physical property data

1. Properties: light yellow crystalline powder.

2. Density (g/mL, 25/4℃): Undetermined

3. Relative vapor density (g/mL, air=1): Undetermined

4. Melting point (ºC): 194

5. Boiling point (ºC, normal pressure): Undetermined

6. Boiling point (ºC, 5.2kPa): Undetermined

7. Refractive index: Undetermined

8. Flash point (ºC): Undetermined

9. Specific rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (kPa, 25ºC): Undetermined

12. Saturated vapor Pressure (kPa, 60ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Log value of oil-water (octanol/water) partition coefficient: Undetermined

17. Explosion upper limit (%, V/V): Undetermined

18. Lower explosion limit (%, V/V): Undetermined

19. Solubility: Soluble in ethanol, ethylene glycol and fatty solvents, Insoluble in water.

Toxicological data

The median lethal dose (mice, oral) is 1020 mg/kg. Possibly carcinogenic.

Ecological data

None

Molecular structure data

1. Molar refractive index: 68.06

2. Molar volume (cm³/mol): 181.4

3. Isotonic specific volume (90.2K ): 490.5

4. Surface tension (dyne/cm): 53.4

5. Polarizability (10-24cm³): 26.98 p>

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: 3

6. Topological molecule polar surface area 29.1

7. Number of heavy atoms: 17

8. Surface charge: 0

9. Complexity: 301

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters Number: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

1. Extremely toxic if inhaled or in contact with skin and may cause cancer. When using it in large quantities, you should wear appropriate protective clothing, gloves, and protective gear or a mask. If you have an accident or feel uncomfortable during use, you should ask a doctor for diagnosis and treatment, and you should get special guidance before use.

Storage method

Save in a cool, dry place and away from light.

Synthesis method

None

Purpose

1. Organic synthesis. Studies on the carcinogenicity and mutagenicity of aromatic amines.

1,2,3-tribromopropane

Structural formula

Business number	02AF
Molecular formula	C3H5Br3
Molecular weight	280.78
label	tribromopropane, s-Tribromopropane, sym-Tribromopropane, BrCH2CH(Br)CH2Br, nematicides, Halogenated hydrocarbon solvents, aliphatic compounds

Numbering system

CAS number:96-11-7

MDL number:MFCD00017884

EINECS number:202-478-8

RTECS number:TZ8300000

BRN number:1732082

PubChem number:24848905

Physical property data

1. Properties: colorless or light yellow liquid, irritating

2. Density (g/mL, 20/4℃): 2.4209

3. Relative density (25℃, 4℃): 2.4107

4. Melting point (ºC): 76.2

5. Boiling point (ºC, normal pressure): 220

6 . Refractive index at room temperature (n²⁵): 1.5836

7. Refractive index (n20ºC): 1.5862

8. Flash point (ºC): 94

9. Specific rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure ( mmHg, ºC): Undetermined

12. Saturated vapor pressure (kPa, ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Oil-water (octanol/water) partition coefficient relationship Value: Undetermined

17. Explosion upper limit (%, V/V): Undetermined

18. Explosion lower limit (%, V/V): Undetermined

19. Solubility: soluble in ethanol, ether and chloroform, insoluble in water

Toxicological data

1. Acute toxicity: Rat oral LDLo: 500mg/kg;

2. Reproductive toxicity

Rat oral TDLo: 250mg/kg (male rats 5 days old before mating); rat intraperitoneal TDLo: 23869 μg/kg (male rats 1 day before mating);

3. Mutagenicity

Microbial Salmonella typhimurium mutation: 1 μmol/plate ;

Microbiological Salmonella typhimurium mutation: 500μg/plate;

Transperitoneal DNA damage in rats: 1404μg/kg;

DNA damage in rat testicles : 1μmol/L;

Rat oral dominant lethal test: 250mg/kg/5D; Toxic, harmful if inhaled or taken.

Ecological data

This substance is slightly hazardous to water.

Molecular structure data

1. Molar refractive index: 39.10

2. Molar volume (cm³/mol): 117.9

3. Isotonic specific volume (90.2K): 305.3

4. Surface tension (dyne/cm): 44.8

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 15.50

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 2.6

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 0

4. Number of rotatable chemical bonds: 2

5. Number of tautomers:

6. Topological molecular polar surface area (TPSA): 0

7. Number of heavy atoms: 6

8. Surface charge: 0

9. Complexity: 25.2

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters Number: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

Avoid contact with oxidants. Avoid contact with skin as it may cause irritation.

Storage method

Store in a cool, dry, well-ventilated warehouse. Keep away from fire and heat sources. Keep container tightly sealed. should be kept away from oxidizer, do not store together. It should not be stored in large quantities or for long periods of time. It is prohibited to use mechanical equipment and tools that are prone to sparks. The storage area should be equipped with emergency release equipment and suitable containment materials.

Synthesis method

1. Preparation method:

In a reaction bottle equipped with a stirrer, reflux condenser (equipped with a calcium chloride drying tube), dropping funnel, and thermometer, add 182g (1.5mol) of allyl bromide ^① (2) ), 250mL dry carbon tetrachloride. Cool to -5°C in an ice-salt bath, add 255g (1.6 mol) of dry bromine dropwise from the dropping funnel, and control the dropping speed to raise the reaction solution to 0°C, and complete the addition in about 1.5 hours. Slowly warm to room temperature and continue stirring for 30 min. The solvent was distilled under reduced pressure, and then the fraction at 92-93°C/1.33kpa was collected to obtain 400g of almost colorless liquid 1,2,3-tribromopropane (1), with a yield of 95%. Note: ① Allyl bromide is best treated before use. The treatment method is as follows: first dry with anhydrous calcium chloride, then distill, and collect the fraction at 69~72°C. ^[1]

Purpose

Used in nematicides, solvents, and organic synthesis intermediates.

Indomethacin

Structural formula

Business number	0164
Molecular formula	C19H16ClNO4
Molecular weight	357.79
label	indomethacin, anti-inflammatory indoleic acid, 1-p-Chlorobenzoyl-5-methoxy-2-methylindoleacetic acid, Indenaxin, 1-(4-Chlorobenzoyl)-5-methoxy-2-methyl-3-indoleacetic acid

Numbering system

CAS number:53-86-1

MDL number:MFCD00057095

EINECS number:200-186-5

RTECS number:NL3500000

BRN number:497341

PubChem number:24278173

Physical property data

1. Character:White crystal. Sensitive to light.

2. Density (g/mL,25/4℃): Undetermined

3. Relative vapor density (g/mL,AIR=1): Undetermined

4. Melting point (ºC):155℃（162℃）

5. Boiling point (ºC,Undetermined

6. Boiling point (ºC,5.2kPa): Undetermined

7. Refractive index: undetermined

8. Flashpoint (ºC): Undetermined

9. Specific optical rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (kPa,25ºC): Undetermined

12. Saturated vapor pressure (kPa,60ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Oil and water (octanol/Log value of water) partition coefficient: Undetermined

17. Explosion limit (%,V/V): Undetermined

18. Lower explosion limit (%,V/V): Undetermined

19. Solubility:Decomposes when encountering strong alkali. Soluble in ethanol, ether, acetone and castor oil, almost insoluble in water.

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 94.59

2. Molar volume (m³/mol) ：269.5

3. isotonic ratio(90.2K)：707.6

4. Surface Tension(dyne/cm)：47.4

5. Polarizability(10-24cm³)：37.49

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 4

4. Number of rotatable chemical bonds: 4

5. Number of tautomers: none

6. Topological molecule polar surface area 68.5

7. Number of heavy atoms: 25

8. Surface charge: 0

9. Complexity: 506

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None

Storage method

This product should be sealed in4Preserve dry.

Synthesis method

P-aminoanisole undergoes diazotization, reduction, acidification, hydrolysis, and cyclization to obtain indomethacin.

Purpose

For biochemical research. Biosynthesis of prostaglandins. The It is an anti-inflammatory product with obvious antipyretic effects. It is mainly used for rheumatic arthritis, ankylosing spondylitis, osteoarthritis, etc. that are intolerant to salicylic acid drugs or have insignificant efficacy.

5,6-Dichloro-1-β-D-ribofuranosylbenzimidazole

Structural formula

Business number	0163
Molecular formula	C12H12Cl2N2O4
Molecular weight	319.14
label	Dichlorobenzimidazole furanoside, 5,6-Dichloro-1-β-D-ribofuranosylbenzimidazole, 5,6-Dichlorobenzimidazole riboside, DRB

Numbering system

CAS number:53-85-0

MDL number:MFCD00036785

EINECS number:None

RTECS number:DD7310000

BRN number:39123

PubChem number:24278361

Physical property data

None

Toxicological data

1, mutagenicity : Mutation test system – and not other specifiedTEST systems: Insects, and not cells otherwise specified –Not otherwise specified: 65umol/L;
Mutation Testing System– and not other specifiedTEST systems: Human HeLa cells: 40umol/L

Ecological data

None

Molecular structure data

1. Molar refractive index: 70.35

2. Molar volume (m³/mol):172.7

3. isotonic ratio(90.2K)：501.0

4. Surface Tension(dyne/cm)：70.7

5. Polarizability(10-24cm³)：27.89

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP):1.1

2. Number of hydrogen bond donors: 3

3. Number of hydrogen bond acceptors: 5

4. Number of rotatable chemical bonds: 2

5. Number of tautomers:

6. Topological molecular polar surface area (TPSA):87.7

7. Number of heavy atoms: 20

8. Surface charge: 0

9. Complexity: 364

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 4

12. The number of uncertain atomic stereocenters: 0

13. Determine the number of stereocenters of chemical bonds: 0

14. Uncertain number of chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None

Storage method

None

Synthesis method

None

Purpose

None